5-(piperazine-1-sulfonyl)isoquinoline dihydrochloride

• ChemBase ID: 105275
• Molecular Formular: C13H17Cl2N3O2S
• Molecular Mass: 350.26398
• Monoisotopic Mass: 349.04185316
• SMILES: Cl.Cl.O=S(=O)(N1CCNCC1)c1cccc2c1ccnc2
• Canonical SMILES: O=S(=O)(c1cccc2c1ccnc2)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H15N3O2S.2ClH/c17-19(18,16-8-6-14-7-9-16)13-3-1-2-11-10-15-5-4-12(11)13;;/h1-5,10,14H,6-9H2;2*1H
• InChIKey: ZKQAPKKKTQCVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperazine-1-sulfonyl)isoquinoline dihydrochloride
• IUPAC Traditional name: 5-(piperazine-1-sulfonyl)isoquinoline dihydrochloride
• Synonyms: HA-100; 1-(5-ISOQUINOLINESULFONYL) PIPERAZINE HYDROCHLORIDE

Database IDs

• CAS Number: 84468-24-6
• PubChem SID: 162092173
• PubChem CID: 13135529

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4023747
• LogD (pH = 7.4): 0.06387309
• Log P: 0.2625047
• Molar Refractivity: 73.058 cm^3
• Polarizability: 30.375748 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: TM0862600

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02159613

Dihydrochloride
Purity: 99%
Inhibits myosin light-chain kinase.